(3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C25H38O6S2 — CID 69462190

IUPAC(3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC[C@]12CCC3C(CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@]34C)C1CC[C@@H]2C(=O)CSS(=O)(=O)O
InChIInChI=1S/C25H38O6S2/c1-23-12-13-25(28,10-3-4-14-26)15-17(23)5-6-18-19-7-8-21(22(27)16-32-33(29,30)31)24(19,2)11-9-20(18)23/h17-21,26,28H,4-9,11-16H2,1-2H3,(H,29,30,31)/t17-,18?,19?,20?,21-,23+,24+,25-/m1/s1
InChIKeyCXUIIFGBRPWMBF-MBQHNVLLSA-N
MW498.71 g/mol
LogP3.87
Rot. Bonds5

About (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

(3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 69462190) has the molecular formula C25H38O6S2 and a molecular weight of 498.71 g/mol. Its IUPAC name is (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID69462190
Molecular FormulaC25H38O6S2
Molecular Weight498.71 g/mol
Exact Mass498.21
IUPAC Name(3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC[C@]12CCC3C(CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@]34C)C1CC[C@@H]2C(=O)CSS(=O)(=O)O
InChIInChI=1S/C25H38O6S2/c1-23-12-13-25(28,10-3-4-14-26)15-17(23)5-6-18-19-7-8-21(22(27)16-32-33(29,30)31)24(19,2)11-9-20(18)23/h17-21,26,28H,4-9,11-16H2,1-2H3,(H,29,30,31)/t17-,18?,19?,20?,21-,23+,24+,25-/m1/s1
InChIKeyCXUIIFGBRPWMBF-MBQHNVLLSA-N
XLogP3.87
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69461687
1-[(3R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 54307682
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69464728
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 71553426
2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70060915
3-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]prop-2-ynal
CID 20637863
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 71553424
1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 163423553
(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18391397
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 20637857
(5S,10S,13S,17S)-3-[2-[(5S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2754185

Frequently Asked Questions

What is the IUPAC name of (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 69462190) is (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is C[C@]12CCC3C(CC[C@@H]4C[C@@](O)(C#CCCO)CC[C@]34C)C1CC[C@@H]2C(=O)CSS(=O)(=O)O.
What is the InChIKey of (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is CXUIIFGBRPWMBF-MBQHNVLLSA-N. The full InChI is InChI=1S/C25H38O6S2/c1-23-12-13-25(28,10-3-4-14-26)15-17(23)5-6-18-19-7-8-21(22(27)16-32-33(29,30)31)24(19,2)11-9-20(18)23/h17-21,26,28H,4-9,11-16H2,1-2H3,(H,29,30,31)/t17-,18?,19?,20?,21-,23+,24+,25-/m1/s1.
What are the key properties of (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 498.71 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 69462190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).